[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol

C17H28O2S — CID 167136139

IUPAC[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol
SMILESCCCCCCC(C)(C)Oc1ccc(SC)cc1CO
InChIInChI=1S/C17H28O2S/c1-5-6-7-8-11-17(2,3)19-16-10-9-15(20-4)12-14(16)13-18/h9-10,12,18H,5-8,11,13H2,1-4H3
InChIKeyLJNMUZVNVGMMSQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.03
Rot. Bonds9

About [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol

[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol (PubChem CID 167136139) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol
PubChem CID167136139
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol
SMILESCCCCCCC(C)(C)Oc1ccc(SC)cc1CO
InChIInChI=1S/C17H28O2S/c1-5-6-7-8-11-17(2,3)19-16-10-9-15(20-4)12-14(16)13-18/h9-10,12,18H,5-8,11,13H2,1-4H3
InChIKeyLJNMUZVNVGMMSQ-UHFFFAOYSA-N
XLogP5.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene
CID 138735563
3-(hydroxymethyl)-4-nonoxyphenol
CID 14278819
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
CID 87507146
CID 87507146
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
N-dodecyl-3-methylsulfanylaniline
CID 63489797
2-hydroperoxy-2-methylnonane
CID 15188455
2-hydroperoxy-2-methyltridecane
CID 140639786

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol?
The IUPAC name of [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol (CID 167136139) is [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol.
What is the SMILES notation for [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol?
The canonical SMILES for [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol is CCCCCCC(C)(C)Oc1ccc(SC)cc1CO.
What is the InChIKey of [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol?
The InChIKey is LJNMUZVNVGMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-5-6-7-8-11-17(2,3)19-16-10-9-15(20-4)12-14(16)13-18/h9-10,12,18H,5-8,11,13H2,1-4H3.
What are the key properties of [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol?
[2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol has a molecular weight of 296.48 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyloctan-2-yloxy)-5-methylsulfanylphenyl]methanol is sourced from PubChem (CID 167136139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).